[(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C56H64NO10P — CID 177476202

IUPAC[(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCOc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)OC(=O)CCCCCOc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C56H64NO10P/c1-57(2,3)38-41-65-68(60,61)66-43-54(67-56(59)21-13-7-15-40-63-53-36-32-51(33-37-53)49-28-24-47(25-29-49)45-18-10-5-11-19-45)42-64-55(58)20-12-6-14-39-62-52-34-30-50(31-35-52)48-26-22-46(23-27-48)44-16-8-4-9-17-44/h4-5,8-11,16-19,22-37,54H,6-7,12-15,20-21,38-43H2,1-3H3/t54-/m1/s1
InChIKeyYCCXDIMKZIITCC-AXAMJWTMSA-N
MW942.10 g/mol
LogP11.60
Rot. Bonds28

About [(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 177476202) has the molecular formula C56H64NO10P and a molecular weight of 942.10 g/mol. Its IUPAC name is [(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID177476202
Molecular FormulaC56H64NO10P
Molecular Weight942.10 g/mol
Exact Mass941.43
IUPAC Name[(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCOc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)OC(=O)CCCCCOc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C56H64NO10P/c1-57(2,3)38-41-65-68(60,61)66-43-54(67-56(59)21-13-7-15-40-63-53-36-32-51(33-37-53)49-28-24-47(25-29-49)45-18-10-5-11-19-45)42-64-55(58)20-12-6-14-39-62-52-34-30-50(31-35-52)48-26-22-46(23-27-48)44-16-8-4-9-17-44/h4-5,8-11,16-19,22-37,54H,6-7,12-15,20-21,38-43H2,1-3H3/t54-/m1/s1
InChIKeyYCCXDIMKZIITCC-AXAMJWTMSA-N
XLogP11.60
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.10
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10772662
[2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 85212714
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174
(2-docosanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778727
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778612
(3-octadecanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778806
[(2R)-2-docosanoyloxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778864
[(2R)-3-hexanoyloxy-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779227
(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 164505658
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138248264
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757769
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 177476202) is [(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCOc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)OC(=O)CCCCCOc1ccc(-c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of [(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is YCCXDIMKZIITCC-AXAMJWTMSA-N. The full InChI is InChI=1S/C56H64NO10P/c1-57(2,3)38-41-65-68(60,61)66-43-54(67-56(59)21-13-7-15-40-63-53-36-32-51(33-37-53)49-28-24-47(25-29-49)45-18-10-5-11-19-45)42-64-55(58)20-12-6-14-39-62-52-34-30-50(31-35-52)48-26-22-46(23-27-48)44-16-8-4-9-17-44/h4-5,8-11,16-19,22-37,54H,6-7,12-15,20-21,38-43H2,1-3H3/t54-/m1/s1.
What are the key properties of [(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 942.10 g/mol, XLogP of 11.60, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 177476202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).